methyl 3-{[1-(cyclopropylmethyl)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate

• ChemBase编号: 834629
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(OCC2)cc1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)CCO2)CC1CC1
• InChI: InChI=1S/C24H30N4O4/c1-31-22(29)6-9-25-24(30)23-19-15-27(10-7-20(19)28(26-23)14-16-2-3-16)13-17-4-5-21-18(12-17)8-11-32-21/h4-5,12,16H,2-3,6-11,13-15H2,1H3,(H,25,30)
• InChIKey: MRHONXMXFXSUAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1-(cyclopropylmethyl)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.10705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30413365
• LogD (pH = 7.4): 1.6455836
• Log P: 1.7820152
• 摩尔折射率: 132.2852 cm^3
• 极化性: 45.921146 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.24
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8